3-hydroperoxy-3,4,4,5-tetramethyl-5-phenylpyrazole

C13H18N2O2 — CID 14910467

IUPAC3-hydroperoxy-3,4,4,5-tetramethyl-5-phenylpyrazole
SMILESCC1(OO)N=NC(C)(c2ccccc2)C1(C)C
InChIInChI=1S/C13H18N2O2/c1-11(2)12(3,10-8-6-5-7-9-10)14-15-13(11,4)17-16/h5-9,16H,1-4H3
InChIKeyCAPYKRCIYGZPAM-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.60
Rot. Bonds2

About 3-hydroperoxy-3,4,4,5-tetramethyl-5-phenylpyrazole

3-hydroperoxy-3,4,4,5-tetramethyl-5-phenylpyrazole (PubChem CID 14910467) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-hydroperoxy-3,4,4,5-tetramethyl-5-phenylpyrazole.

Molecular Properties

Compound Name3-hydroperoxy-3,4,4,5-tetramethyl-5-phenylpyrazole
PubChem CID14910467
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-hydroperoxy-3,4,4,5-tetramethyl-5-phenylpyrazole
SMILESCC1(OO)N=NC(C)(c2ccccc2)C1(C)C
InChIInChI=1S/C13H18N2O2/c1-11(2)12(3,10-8-6-5-7-9-10)14-15-13(11,4)17-16/h5-9,16H,1-4H3
InChIKeyCAPYKRCIYGZPAM-UHFFFAOYSA-N
XLogP3.60
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxy-3,4,4,5-tetramethyl-5-phenylpyrazole?
The IUPAC name of 3-hydroperoxy-3,4,4,5-tetramethyl-5-phenylpyrazole (CID 14910467) is 3-hydroperoxy-3,4,4,5-tetramethyl-5-phenylpyrazole.
What is the SMILES notation for 3-hydroperoxy-3,4,4,5-tetramethyl-5-phenylpyrazole?
The canonical SMILES for 3-hydroperoxy-3,4,4,5-tetramethyl-5-phenylpyrazole is CC1(OO)N=NC(C)(c2ccccc2)C1(C)C.
What is the InChIKey of 3-hydroperoxy-3,4,4,5-tetramethyl-5-phenylpyrazole?
The InChIKey is CAPYKRCIYGZPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-11(2)12(3,10-8-6-5-7-9-10)14-15-13(11,4)17-16/h5-9,16H,1-4H3.
What are the key properties of 3-hydroperoxy-3,4,4,5-tetramethyl-5-phenylpyrazole?
3-hydroperoxy-3,4,4,5-tetramethyl-5-phenylpyrazole has a molecular weight of 234.30 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxy-3,4,4,5-tetramethyl-5-phenylpyrazole is sourced from PubChem (CID 14910467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).